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Information card for entry 1504647
Preview
Coordinates | 1504647.cif |
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Original paper (by DOI) | HTML |
Chemical name | cis-9-chloro-16,16-dimethyl-5,8,8a,15,15a,16-hexahydrobenzo [5',6']pyrrolizino [2',1':5,6]pyrido[2,3-c]carbazole |
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Formula | C26 H22 Cl N3 |
Calculated formula | C26 H22 Cl N3 |
SMILES | Clc1c2c(n3c1[C@H]1Nc4ccc5[nH]c6ccccc6c5c4C(C)(C)[C@H]1C3)cccc2.Clc1c2c(n3c1[C@@H]1Nc4ccc5[nH]c6ccccc6c5c4C(C)(C)[C@@H]1C3)cccc2 |
Title of publication | An Efficient, one-pot synthesis of isomeric ellipticine derivatives through intramolecular imino-Diels-Alder reaction |
Authors of publication | Gaddam, Vikram; Nagarajan, Rajagopal |
Journal of publication | Organic Letters |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 10 |
Pages of publication | 1975 - 1978 |
a | 10.84 ± 0.002 Å |
b | 14.299 ± 0.003 Å |
c | 15.854 ± 0.003 Å |
α | 67.11 ± 0.03° |
β | 75.27 ± 0.03° |
γ | 85.97 ± 0.03° |
Cell volume | 2188.3 ± 0.9 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1674 |
Residual factor for significantly intense reflections | 0.0716 |
Weighted residual factors for significantly intense reflections | 0.1394 |
Weighted residual factors for all reflections included in the refinement | 0.1707 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.899 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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